GENERAL INFO

Title: Ethoprophos_CONF1148_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383941
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C6 1.834723
S1 P3 2.079742
S2 C7 1.830430
S2 P3 2.078645
P3 O4 1.597859
P3 O5 1.485719
O4 C12 1.447478
C6 C8 1.517331
C6 H14 1.088424
C6 H15 1.091924
C7 H16 1.089447
C7 H17 1.091916
C7 C9 1.520808
C8 H18 1.094101
C8 H19 1.091716
C8 C10 1.518426
C9 H20 1.092504
C9 H21 1.092505
C9 C11 1.521417
C10 H22 1.090560
C10 H23 1.091870
C10 H24 1.091377
C11 H27 1.091270
C11 H26 1.090448
C11 H25 1.091324
C12 H29 1.091381
C12 C13 1.506098
C12 H28 1.092022
C13 H30 1.090288
C13 H31 1.090396
C13 H32 1.090160

Solvation input

CPCM Dielectric -0.01946548Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1604.69097307 Eh
Nuclear Repulsion 1269.58429228 Eh
Electronic Energy -2874.27526535 Eh
One Electron Energy -4733.27032345 Eh
Two Electron Energy 1858.99505810 Eh
Potential Energy -3205.00535010 Eh
Kinetic Energy 1600.31437703 Eh
Virial Ratio 2.00273484
Dispersion correction -0.012922920 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.38061 1.13516 -0.24546
y 13.41207 -12.92300 0.48907
z -3.94400 4.17712 0.23312
μ [Debye] 1.51185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69097307 Eh
Final Single Point Energy -1604.70389599
CPCM Dielectric -0.01946548 Eh
Nuclear Repulsion 1269.58429228 Eh
Dispersion correction -0.012922920 Eh

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